oxpoconazole_CONF158_water

Title:	oxpoconazole_CONF158_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435700
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF158_water
Cl	-4.626033	1.284843	-2.873675
O	2.397474	1.569519	0.254320
O	1.752359	-2.501788	-1.354473
N	2.274287	-0.643240	-0.158850
N	0.998337	-2.377064	0.781689
N	0.618843	-3.392961	2.696409
C	1.971259	0.389364	0.891549
C	3.091506	-0.045297	-1.242982
C	3.510300	1.244050	-0.545436
C	0.475131	0.523978	1.167589
C	2.784051	0.170410	2.163753
C	4.310296	-0.878367	-1.607031
C	2.246999	0.280308	-2.474236
C	0.076216	1.817328	1.870082
C	1.704589	-1.838127	-0.337635
C	-1.422289	1.833116	2.193972
C	-2.273049	1.704219	0.962498
C	-0.338784	-2.691338	0.792377
C	1.526183	-2.835374	1.946201
C	-2.424497	2.782441	0.093383
C	-2.874393	0.496013	0.621383
C	-0.552055	-3.296040	1.991055
C	-3.146413	2.664733	-1.083987
C	-3.601865	0.356909	-0.552498
C	-3.727931	1.446118	-1.398560
H	4.414077	1.099061	0.057962
H	3.696154	2.057197	-1.244787
H	0.144253	-0.308166	1.789658
H	-0.060970	0.444218	0.218109
H	2.376312	-0.629394	2.776042
H	2.766683	1.077202	2.767506
H	3.825252	-0.067839	1.949541
H	4.861480	-1.190769	-0.719553
H	4.983060	-0.273297	-2.216749
H	4.051954	-1.762352	-2.185350
H	1.394978	0.911880	-2.219826
H	2.858248	0.821041	-3.197662
H	1.874777	-0.616571	-2.963712
H	0.625365	1.930761	2.807330
H	0.319608	2.683650	1.252511
H	-1.657434	2.765210	2.712218
H	-1.651764	1.020933	2.887916
H	-0.999542	-2.435899	-0.018938
H	2.580206	-2.776880	2.165515
H	-1.970426	3.736203	0.334575
H	-2.771414	-0.360303	1.277470
H	-1.485048	-3.667423	2.383058
H	-3.252733	3.513741	-1.745518
H	-4.059851	-0.590997	-0.800565

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C25	1.734520
O2	C9	1.408517
O2	C7	1.407297
O3	C15	1.215190
N4	C15	1.335768
N4	C7	1.503807
N4	C8	1.483484
N5	C15	1.429032
N5	C19	1.358219
N5	C18	1.373599
N6	C22	1.370372
N6	C19	1.302682
C7	C11	1.525475
C7	C10	1.527324
C8	C9	1.524590
C8	C13	1.528135
C8	C12	1.520522
C9	H26	1.096323
C9	H27	1.088504
C10	H28	1.090373
C10	H29	1.093288
C10	C14	1.524921
C11	H32	1.089380
C11	H31	1.089537
C11	H30	1.086662
C12	H34	1.091090
C12	H33	1.090420
C12	H35	1.087485
C13	H37	1.090579
C13	H36	1.090664
C13	H38	1.087441
C14	H39	1.092184
C14	C16	1.533190
C14	H40	1.091397
C16	H42	1.092638
C16	H41	1.092095
C16	C17	1.502310
C17	C20	1.393148
C17	C21	1.392026
C18	H43	1.077071
C18	C22	1.359404
C19	H44	1.078186
C20	H45	1.083520
C20	C23	1.386080
C21	C24	1.388006
C21	H46	1.083666
C22	H47	1.077992
C23	H48	1.081546
C23	C25	1.386413
C24	H49	1.081579
C24	C25	1.384951

Solvation input


CPCM Dielectric	-0.03643334Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.50991736	Eh
Nuclear Repulsion	2463.37128945	Eh
Electronic Energy	-3976.88120681	Eh
One Electron Energy	-6963.65425577	Eh
Two Electron Energy	2986.77304896	Eh
Potential Energy	-3021.68164639	Eh
Kinetic Energy	1508.17172903	Eh
Virial Ratio	2.00353951
Dispersion correction	-0.029975327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.97748	-26.35619	1.62130
y	5.28116	-3.07891	2.20225
z	11.39076	-10.80416	0.58659
μ [Debye]			7.10912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.50991736	Eh
Final Single Point Energy	-1513.53989269
CPCM Dielectric	-0.03643334	Eh
Nuclear Repulsion	2463.37128945	Eh
Dispersion correction	-0.029975327	Eh

Report data

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